NAV

Barusiban

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Barusiban
DrugBank Accession Number
DB12292
Background

Barusiban has been used in trials studying the treatment of Infertility and In Vitro Fertilisation (IVF) Treatment.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 830.06
Monoisotopic: 829.452031199
Chemical Formula
C40H63N9O8S
Synonyms
  • Barusiban
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides / Macrolactams / Alpha amino acid amides / 3-alkylindoles / Substituted pyrroles / Benzenoids / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Primary carboxylic acid amides
show 8 more
Substituents
3-alkylindole / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UX33I93GLS
CAS number
285571-64-4
InChI Key
UGNGRKKDUVKQDF-IHOMMZCZSA-N
InChI
InChI=1S/C40H63N9O8S/c1-6-23(3)34-38(55)46-31(20-32(42)51)36(53)45-29(40(57)49(5)26(22-50)11-10-16-41)14-17-58-18-15-33(52)44-30(19-25-21-43-28-13-9-8-12-27(25)28)37(54)47-35(24(4)7-2)39(56)48-34/h8-9,12-13,21,23-24,26,29-31,34-35,43,50H,6-7,10-11,14-20,22,41H2,1-5H3,(H2,42,51)(H,44,52)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t23-,24+,26+,29+,30-,31+,34+,35+/m1/s1
IUPAC Name
(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-16-[(1H-indol-3-yl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@H](C)CC)C(=O)N(C)[C@H](CO)CCCN

References

General References
Not Available
PubChem Compound
9832431
PubChem Substance
347828560
ChemSpider
8008159
ChEMBL
CHEMBL2218898
ZINC
ZINC000085537120
Wikipedia
Barusiban

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentIn Vitro Fertilisation (IVF) Treatment2
2CompletedTreatmentInfertility1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0157 mg/mLALOGPS
logP1.37ALOGPS
logP-0.66Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.74Chemaxon
pKa (Strongest Basic)9.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area270.94 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity220.2 m3·mol-1Chemaxon
Polarizability86.06 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0000000790-f3eab2c55daf38e485e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000022970-77cb22ea139078f11b37
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-2000008930-e7e92d6ae5452b9de4de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0500000920-7470a41138546f4887a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-1900010100-15b82e58b4a905b80b4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8l-1500093100-329588dbdb7a69e06504
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-277.32626
predicted
DeepCCS 1.0 (2019)
[M+H]+279.2217
predicted
DeepCCS 1.0 (2019)
[M+Na]+285.0284
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:51 / Updated at February 21, 2021 18:53